LAMMPS (9 Oct 2020)
  using 1 OpenMP thread(s) per MPI task
# REBO polyethelene benchmark

units		    metal
atom_style	    atomic

read_data	    data.rebo
Reading data file ...
  orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (2.1000000 2.1000000 25.579000)
  1 by 1 by 4 MPI processor grid
  reading atoms ...
  60 atoms
  read_data CPU = 0.000 seconds

replicate	    17 16 2
Replicating atoms ...
  orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (69.300000 65.100000 51.158000)
  2 by 2 by 1 MPI processor grid
  32640 atoms
  replicate CPU = 0.001 seconds

neighbor	    0.5 bin
neigh_modify	    delay 5 every 1

pair_style	    rebo
pair_coeff	    * * CH.rebo C H
Reading rebo potential file CH.rebo with DATE: 2018-7-3

velocity	    all create 300.0 761341

fix		    1 all nve
timestep	    0.0005

thermo		    10
run		    100
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 22 21 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair rebo, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.80 | 12.00 | 12.19 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -138442.83            0   -137177.16    2463.0748 
      10    179.37985   -137931.27            0   -137174.48    15655.936 
      20    206.87654   -138046.99            0   -137174.19   -24042.627 
      30    150.80122   -137807.43            0   -137171.21   -16524.118 
      40    173.24945   -137902.35            0   -137171.42   -5716.9119 
      50    151.80455   -137812.36            0   -137171.91    3480.4584 
      60    199.08777   -138013.82            0   -137173.88    17881.372 
      70    217.85748   -138093.86            0   -137174.73   -12270.999 
      80    202.37482   -138029.39            0   -137175.59   -7622.7319 
      90    194.90628   -137997.05            0   -137174.75   -32267.471 
     100    185.17818   -137954.51            0   -137173.26   -6901.7499 
Loop time of 1.74701 on 4 procs for 100 steps with 32640 atoms

Performance: 2.473 ns/day, 9.706 hours/ns, 57.241 timesteps/s
94.1% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.89836    | 0.96998    | 1.054      |   6.0 | 55.52
Neigh   | 0.453      | 0.47091    | 0.50316    |   2.8 | 26.96
Comm    | 0.15706    | 0.27291    | 0.36547    |  14.5 | 15.62
Output  | 0.00047016 | 0.00073808 | 0.0015287  |   0.0 |  0.04
Modify  | 0.0093558  | 0.010209   | 0.011958   |   1.0 |  0.58
Other   |            | 0.02227    |            |       |  1.27

Nlocal:        8160.00 ave        8163 max        8157 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost:        11605.8 ave       11615 max       11593 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs:        0.00000 ave           0 max           0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  1.22553e+06 ave 1.22735e+06 max 1.22455e+06 min
Histogram: 2 0 0 1 0 0 0 0 0 1

Total # of neighbors = 4902134
Ave neighs/atom = 150.18793
Neighbor list builds = 9
Dangerous builds = 0
Total wall time: 0:00:01
